8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 359572
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)CCC(C)C)CCC1)C1CC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)Cc2nnc(o2)C2CC2)CCC1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)7-11-24-14-20(9-6-18(24)25)8-3-10-23(13-20)12-17-21-22-19(26-17)16-4-5-16/h15-16H,3-14H2,1-2H3
• InChIKey: MSCDHVJVWNEABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.035797708
• LogD (pH = 7.4): 1.3842665
• Log P: 1.5234786
• 摩尔折射率: 102.1235 cm^3
• 极化性: 39.063732 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6